GROMACS
Initial release | 1991 |
---|---|
Stable release | 2023.3
/ 19 October 2023[2] |
Repository | |
Written in | C++, C, CUDA, OpenCL, SYCL |
Operating system | Linux, macOS, Windows, any other Unix variety |
Platform | Many |
Available in | English |
Type | Molecular dynamics simulation |
License | LGPL versions >= 4.6, GPL versions < 4.6[3] |
Website | www |
GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide.[4][5][6] GROMACS is one of the fastest and most popular software packages available,[7][8] and can run on central processing units (CPUs) and graphics processing units (GPUs).[9] It is free, open-source software released under the GNU General Public License (GPL),[3] and starting with version 4.6, the GNU Lesser General Public License (LGPL).
History
The GROMACS project originally began in 1991 at Department of Biophysical Chemistry,
Since 2001, GROMACS is developed by the GROMACS development teams at the
Features
GROMACS is operated via the
OpenCL and CUDA are possible for actual GPUs of AMD, Intel, and Nvidia with great acceleration against CPU based runs since Version 5 or higher. In Version 2021 OpenCL is deprecated and SYCL is in early new support.[11]
Easter eggs
As of January 2010[update], GROMACS' source code contains approximately 400 alternative backronyms to GROMACS as jokes among the developers and biochemistry researchers. These include "Gromacs Runs On Most of All Computer Systems", "Gromacs Runs One Microsecond At Cannonball Speeds", "Good ROcking Metal Altar for Chronical Sinner", "Working on GRowing Old MAkes el Chrono Sweat", and "Great Red Owns Many ACres of Sand". They are randomly selected to possibly appear in GROMACS's output stream. In one instance, such an bacronym, "Giving Russians Opium May Alter Current Situation", caused offense.[12]
Applications
Under a non-GPL license, GROMACS is widely used in the
See also
- OPLS
- GROMOS
- CHARMM
- NAMD
- Yasara
- Comparison of force field implementations
- Abalone (molecular mechanics)
- Grace (plotting tool)
- Folding@home
- Rosetta@home
- Comparison of software for molecular mechanics modeling
- Molecular design software
- OpenMM
- Bennett acceptance ratio
- VisIt
- VOTCA
- LAMMPS
References
- ^ The GROMACS development team
- ^ "Gromacs Downloads". gromacs.org. Retrieved 2023-11-01.
- ^ a b c "About Gromacs". gromacs.org. 16 August 2010. Retrieved 2012-06-26.
- ^ "People — Gromacs". gromacs.org. 14 March 2012. Retrieved 26 June 2012.
- S2CID 1231998.
- S2CID 1142192.
- S2CID 519769.
- S2CID 1142192.
- ^ "GPUs — Gromacs". gromacs.org. 20 January 2012. Retrieved 26 June 2012.
- ^ "GROMACS flow chart". gromacs.org. 18 January 2009. Archived from the original on 24 June 2010. Retrieved 26 June 2012.
- ^ https://www.iwocl.org/wp-content/uploads/22-iwocl-syclcon-2021-alekseenko-slides.pdf [bare URL PDF]
- ^ "Re: Working on Giving Russians Opium May Alter Current Situation". Folding@home. 17 January 2010. Retrieved 2012-06-26.
- ^ Pande lab (11 June 2012). "Folding@home Open Source FAQ". Folding@home. Stanford University. Archived from the original (FAQ) on 17 July 2012. Retrieved 26 June 2012.
- S2CID 15677970.
- ^ Markoff, John (29 September 2009). "Wanted: Home Computers to Join in Research on Artificial Life". The New York Times. Retrieved 26 June 2012.